[5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazol-2-yl]-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone

C18H21F3N6O2S — CID 130419642

About [5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazol-2-yl]-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone

[5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazol-2-yl]-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone (PubChem CID 130419642) has the molecular formula C18H21F3N6O2S and a molecular weight of 442.47 g/mol. Its IUPAC name is [5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazol-2-yl]-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone.

Molecular Properties

• Compound Name: [5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazol-2-yl]-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone
• PubChem CID: 130419642
• Molecular Formula: C18H21F3N6O2S
• Molecular Weight: 442.47 g/mol
• Exact Mass: 442.14
• IUPAC Name: [5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazol-2-yl]-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone
• SMILES: CCNc1nc(Nc2sc(C(=O)N3CC4CCC(C3)O4)nc2C)ncc1C(F)(F)F
• InChI: InChI=1S/C18H21F3N6O2S/c1-3-22-13-12(18(19,20)21)6-23-17(25-13)26-14-9(2)24-15(30-14)16(28)27-7-10-4-5-11(8-27)29-10/h6,10-11H,3-5,7-8H2,1-2H3,(H2,22,23,25,26)
• InChIKey: ZXFCLGIXWPMUFQ-UHFFFAOYSA-N
• XLogP: 3.44
• TPSA: 92.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.47
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazol-2-yl]-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone?

The IUPAC name of [5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazol-2-yl]-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone (CID 130419642) is [5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazol-2-yl]-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone.

What is the SMILES notation for [5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazol-2-yl]-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone?

The canonical SMILES for [5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazol-2-yl]-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone is CCNc1nc(Nc2sc(C(=O)N3CC4CCC(C3)O4)nc2C)ncc1C(F)(F)F.

What is the InChIKey of [5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazol-2-yl]-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone?

The InChIKey is ZXFCLGIXWPMUFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N6O2S/c1-3-22-13-12(18(19,20)21)6-23-17(25-13)26-14-9(2)24-15(30-14)16(28)27-7-10-4-5-11(8-27)29-10/h6,10-11H,3-5,7-8H2,1-2H3,(H2,22,23,25,26).

What are the key properties of [5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazol-2-yl]-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone?

[5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazol-2-yl]-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone has a molecular weight of 442.47 g/mol, XLogP of 3.44, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazol-2-yl]-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone is sourced from PubChem (CID 130419642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).